5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide

C24H25BrN4O3S — CID 98209473

IUPAC5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Br)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C24H25BrN4O3S/c1-3-13-33-24-26-15-19(25)21(29-24)23(31)28-20(14-16-7-5-4-6-8-16)22(30)27-17-9-11-18(32-2)12-10-17/h4-12,15,20H,3,13-14H2,1-2H3,(H,27,30)(H,28,31)/t20-/m0/s1
InChIKeyZYFYSEODXLBDJB-FQEVSTJZSA-N
MW529.46 g/mol
LogP4.73
Rot. Bonds10

About 5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide

5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide (PubChem CID 98209473) has the molecular formula C24H25BrN4O3S and a molecular weight of 529.46 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
PubChem CID98209473
Molecular FormulaC24H25BrN4O3S
Molecular Weight529.46 g/mol
Exact Mass528.08
IUPAC Name5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Br)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C24H25BrN4O3S/c1-3-13-33-24-26-15-19(25)21(29-24)23(31)28-20(14-16-7-5-4-6-8-16)22(30)27-17-9-11-18(32-2)12-10-17/h4-12,15,20H,3,13-14H2,1-2H3,(H,27,30)(H,28,31)/t20-/m0/s1
InChIKeyZYFYSEODXLBDJB-FQEVSTJZSA-N
XLogP4.73
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52904446
5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988647
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide
CID 51065449
5-chloro-N-[1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988691
5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065723
5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
CID 17014128
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide
CID 2237846
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 35181609
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 42813227

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide (CID 98209473) is 5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide is CCCSc1ncc(Br)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1.
What is the InChIKey of 5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The InChIKey is ZYFYSEODXLBDJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25BrN4O3S/c1-3-13-33-24-26-15-19(25)21(29-24)23(31)28-20(14-16-7-5-4-6-8-16)22(30)27-17-9-11-18(32-2)12-10-17/h4-12,15,20H,3,13-14H2,1-2H3,(H,27,30)(H,28,31)/t20-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide has a molecular weight of 529.46 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 98209473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).